GENERAL INFO

Title: Azinphos-ethyl_CONF358_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388812
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16N3O3PS2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1994.98644915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1825 4.5848 1.8163 9.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3527 -151.7271 -139.0375 8.6887 -17.9133 0.9864

JOB |

Energies

Energy Value Units
SCF Done: -1994.98644915 Eh
Zero-point correction 0.280910 Eh
Thermal correction to Energy 0.302563 Eh
Thermal correction to Enthalpy 0.303508 Eh
Thermal correction to Gibbs Free Energy 0.228713 Eh
Sum of electronic and zero-point Energies -1994.705539 Eh
Sum of electronic and thermal Energies -1994.683886 Eh
Sum of electronic and thermal Enthalpies -1994.682941 Eh
Sum of electronic and thermal Free Energies -1994.757736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1825 4.5848 1.8163 9.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3527 -151.7271 -139.0375 8.6887 -17.9133 0.9864

JOB |

Energies

Energy Value Units
SCF Done: -1994.98644915 Eh

Energy Value Units
HF -1994.9864492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1825 4.5848 1.8163 9.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3527 -151.7271 -139.0375 8.6887 -17.9133 0.9864

JOB |

Energies

Energy Value Units
SCF Done: -1994.98644915 Eh

Energy Value Units
HF -1994.9864492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1825 4.5848 1.8163 9.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3527 -151.7271 -139.0375 8.6887 -17.9133 0.9864

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1995.08456285 Eh

Energy Value Units
HF -1995.0845628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0488 4.6604 1.6126 9.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8503 -151.0459 -138.4198 8.5288 -18.0697 1.0021

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